Ursodeoxycholyl N-Carboxymethylglycine
[CAS# 99956-32-8]

Identification

• Name: Ursodeoxycholyl N-Carboxymethylglycine
• Synonyms: 2-[Carboxymethyl-[(4R)-4-[(3R,5S,7S,8R,10S,13R,14S,17R)-3,7-Dihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-1-Oxopentyl]Amino]Acetic Acid; 2-[Carboxymethyl-[(4R)-4-[(3R,5S,7S,8R,10S,13R,14S,17R)-
• Molecular Formula: C₂₈H₄₅NO₇
• Molecular Weight: 507.67
• CAS Registry Number: 99956-32-8
• SMILES: [C@H]1(CC[C@]2([C@@H](C1)C[C@@H]([C@@H]3C2CC[C@]4([C@H]3CC[C@@H]4[C@@H](CCC(N(CC(O)=O)CC(O)=O)=O)C)C)O)C)O
• InChI: 1S/C28H45NO7/c1-16(4-7-23(32)29(14-24(33)34)15-25(35)36)19-5-6-20-26-21(9-11-28(19,20)3)27(2)10-8-18(30)12-17(27)13-22(26)31/h16-22,26,30-31H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17+,18-,19-,20+,21?,22+,26+,27+,28-/m1/s1
• InChIKey: YBSSWUXRVHHUQD-SJBBZZJQSA-N

Properties

• Density: 1.23g/cm³ (Cal.)
• Boiling point: 704.45°C at 760 mmHg (Cal.)
• Flash point: 379.838°C (Cal.)